Status and Challenges of Density Functional Theory

Pragya Verma, Donald G. Truhlar

Research output: Contribution to journalReview articlepeer-review

220 Scopus citations

Abstract

We discuss some of the challenges facing density functional theory (DFT) and recent progress in DFT for both ground and excited electronic states. We discuss key aspects of the results we have been able to obtain with the strategy of designing density functionals to have various ingredients and functional forms that are then optimized to accurately predict various types of properties and systems with as much universality as possible. Finally, we make specific recommendations of approximate density functionals that are well suited for particular kinds of applications.

Original languageEnglish (US)
Pages (from-to)302-318
Number of pages17
JournalTrends in Chemistry
Volume2
Issue number4
DOIs
StatePublished - Apr 2020

Bibliographical note

Publisher Copyright:
© 2020

Keywords

  • band gap
  • electron correlation
  • electronic excitation energies
  • noncovalent interactions
  • strong correlation
  • thermochemistry

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